[CP2K-user] Local potential for potential alignment in charged systems

ma...@gmail.com ma455... at gmail.com
Tue May 25 00:36:15 UTC 2021

Hi Nick,

Yes, this is very helpful. But another issue is that V_HARTREE_CUBE is only 
valid for QS with GPW which is mentioned in the manual... I'm wondering is 
there any approach to print the elctrostatic potential for ALL_ELECTRON 
basis sets with GAPW?


在2021年5月25日星期二 UTC+10 上午10:29:33<n... at berkeley.edu> 写道:

> For potential alignment corrections, one should use the electrostatic 
> potential in the V_HARTREE cube file. 
> Many potential alignment correction schemes exist, but I am partial to the 
> one by Freysoldt (https://doi.org/10.1103/PhysRevLett.102.016402) and its 
> extension to anisotropic systems by Kumagi (
> https://doi.org/10.1103/PhysRevB.89.195205), which are the two I use for 
> charged defect calculations.
> Is this what you need to know, Hongyang?
> -Nick
> On Monday, May 24, 2021 at 4:22:35 PM UTC-7 ma... at gmail.com wrote:
>> Hi ub,
>> I'm wondering have you figured out the method to solve the potential 
>> alignment correction?
>> Regards,
>> Hongyang
>> 在2020年2月7日星期五 UTC+11 下午7:35:46<ub> 写道:
>>> Thanks for the article Matt. I'll go through it to see any similarities 
>>> to the issues faced.
>>> Regards,
>>> ub
>>> On Thursday, 6 February 2020 21:11:29 UTC+1, Matt W wrote:
>>>> <self promotion>
>>>> Relation between image charge and potential alignment corrections for 
>>>> charged defects in periodic boundary conditions
>>>> TR Durrant, ST Murphy, MB Watkins, AL Shluger
>>>> The Journal of chemical physics 149 (2), 024103 (2019)
>>>> </self promotion>
>>>> might be useful. You could contact Tom Durrant 
>>>> <https://www.ucl.ac.uk/physics-astronomy/people/iris-profile-thomas-durrant> 
>>>> about what he has been doing. There is a load of other stuff in the 
>>>> literature, of course.
>>>> Matt
>>>> On Thursday, February 6, 2020 at 6:17:54 PM UTC, Travis wrote:
>>>>> Hi,
>>>>> To your last question - the authors report the plane-averaged 
>>>>> potential (refer to the caption of Fig 2 in your linked paper), not the 
>>>>> actual potential. The actual potential should be noisy as you described.
>>>>> -T
>>>>> On Thursday, February 6, 2020 at 2:00:32 PM UTC-4, Udit wrote:
>>>>>> Hello world,
>>>>>> As part of my research, I'm performing simulation of charged dopants 
>>>>>> in Silicon for calculation of the charge transition levels. One crucial 
>>>>>> step in the formation energy estimation is the determination of an 
>>>>>> alignment constant which is determined by comparing the local potential 
>>>>>> profiles of the defective and pristine supercells. 
>>>>>> https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.102.016402 (Fig. 
>>>>>> 2)
>>>>>> My question is, for the local potential profiles is V_HARTREE_CUBE 
>>>>>> sufficient? A lot of python codes designed for such calculations do so by 
>>>>>> evaluating the LOCPOT obtained from VASP calculations. Is V_HARTREE_CUBE 
>>>>>> similar to the LOCPOT inVASP? 
>>>>>> Also, a lot of these publications during alignment show smoothly 
>>>>>> varying local potential profiles. However, I find that the Hartree 
>>>>>> potential profile of the defective supercell varies a lot from that of the 
>>>>>> pristine supercell and contains a lot of oscilattions mainly around the 
>>>>>> defect due to the relaxation of atomic positions, which would potentially 
>>>>>> make the alignment procedure impractical. Any comments or experiences with 
>>>>>> Charge Transition Level calculations on condensed matter systems would be 
>>>>>> greatly appreciated!
>>>>>> Thanks.
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